ID: ALA2172249

Max Phase: Preclinical

Molecular Formula: C15H13NO3

Molecular Weight: 255.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc(NCC(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C15H13NO3/c17-14(11-5-2-1-3-6-11)10-16-13-8-4-7-12(9-13)15(18)19/h1-9,16H,10H2,(H,18,19)

Standard InChI Key:  UAMBHZPHFACBBC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 255.27

Molecular Weight (Monoisotopic): 255.0895

AlogP: 2.68

#Rotatable Bonds: 5

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.76

CX Basic pKa: 2.25

CX LogP: 2.34

CX LogD: -0.25

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -0.78

References

1. Brožič P, Turk S, Adeniji AO, Konc J, Janežič D, Penning TM, Lanišnik Rižner T, Gobec S..  (2012)  Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library.,  55  (17): [PMID:22881866] [10.1021/jm300841n]

Source

Source(1):

• Scientific Literature